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PUBCHEM-ZINC00285851

 MMsINC code: MMs02650452
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C14H23NO2/c1-4-12-5-7-14(8-6-12)17-10-13(16)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.61883  SlogP: 0.96047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356897  Sterimol/B1: 2.22566  Sterimol/B2: 3.46317  Sterimol/B3: 4.05834
  Sterimol/B4: 4.1448  Sterimol/L: 17.8854 
 
 Surface and Volume Properties
  Accessible surface: 536.495  Positive charged surface: 394.181  Negative charged surface: 142.314  Volume: 265
  Hydrophobic surface: 420.384  Hydrophilic surface: 116.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02650451
PUBCHEM-ZINC00285851